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Related Concept Videos

Polymers02:34

Polymers

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The word polymer is derived from the Greek words “poly” which means “many” and “mer” which means “parts”. Polymers are long chains of molecules composed of repeating units of smaller molecules, known as monomers. They either occur naturally, such as DNA and proteins, or can be constructed synthetically, like plastics. They have varied structural characteristics, such as linear chains, branched chains, or complex networks, that contribute to the...
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Step-Growth Polymerization: Overview01:03

Step-Growth Polymerization: Overview

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Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
Many natural and synthetic polymers are produced by...
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Radical Chain-Growth Polymerization: Overview01:10

Radical Chain-Growth Polymerization: Overview

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Chain-growth or addition polymerization is successive addition reactions of monomers with a polymer chain. In radical chain-growth polymerization, the reaction proceeds via a free-radical intermediate. The free radical is formed from radical initiators, which spontaneously generate free radicals by homolytic fission. Organic peroxides (such as dibenzoyl peroxide, as shown in Figure 1) or azo compounds are popular radical initiators. A low concentration ratio of radical initiator to monomer is...
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Radical Chain-Growth Polymerization: Chain Branching01:17

Radical Chain-Growth Polymerization: Chain Branching

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The skeletal structure of polymers synthesized via radical polymerization is always branched. For example, the polymerization of ethylene by radical polymerization results in a low-density grade of polyethylene with a heavily branched skeletal structure. Here, the radical site abstracts hydrogen from the growing chain, and the radical site shifts from the end (a primary carbon center) to anywhere within the growing chain (a secondary carbon center). Consequently, the part of the chain from the...
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Characteristics and Nomenclature of Copolymers01:24

Characteristics and Nomenclature of Copolymers

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Copolymers are the products obtained from the polymerization of multiple monomer species. So, in a polymer chain itself, there can be multiple repeating units that come from different monomers. The process of synthesizing a polymer from different monomer species is called copolymerization. When two monomers are involved, the polymer is known as a bipolymer. Polymers with three and four monomers are termed terpolymers and quaterpolymers, respectively. Figure 1 depicts the copolymerization of...
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Cationic Chain-Growth Polymerization: Mechanism00:57

Cationic Chain-Growth Polymerization: Mechanism

2.3K
The cationic polymerization mechanism consists of three steps: initiation, propagation, and termination. In the initiation step of the polymerization process, the π bond of a monomer gets protonated by the Lewis acid catalyst, which is formed from boron trifluoride and water. The protonation of the π bond generates a carbocation stabilized by the electron‐donating group. In the propagation step, the π bond of the second monomer acts as a nucleophile and attacks the...
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A bond swap algorithm for simulating dynamically crosslinked polymers.

Peilin Rao1, Xiuyang Xia1, Ran Ni1

  • 1School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 62 Nanyang Drive, Singapore 637459.

The Journal of Chemical Physics
|February 11, 2024
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Summary
This summary is machine-generated.

This study introduces a new algorithm for covalent adaptive networks (CANs), like vitrimers, enabling precise control over self-healing and responsive materials by ensuring detailed balance in bond swapping.

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Area of Science:

  • Materials Science
  • Polymer Chemistry
  • Computational Chemistry

Background:

  • Covalent adaptive networks (CANs), including vitrimers, are gaining attention for their self-healing and stimuli-responsive characteristics.
  • Existing bond swap algorithms struggle with the complexities of multivalent and multi-species CAN systems, failing to maintain detailed balance.

Purpose of the Study:

  • To develop a simple and robust algorithm for managing bond swapping in multivalent and multi-species CAN systems.
  • To ensure the detailed balance is respected across all chemical species within the network.

Main Methods:

  • Implementation of a modified Monte Carlo simulation approach.
  • Inclusion of a bias term in the acceptance criteria for bond swap moves.
  • Addressing imbalances arising from site selection and multivalency effects.

Main Results:

  • The proposed algorithm successfully handles bond swapping in complex CAN systems.
  • Detailed balance is maintained across all species, regardless of valency or number of components.
  • The method provides a robust framework for simulating and designing advanced adaptive materials.

Conclusions:

  • The developed algorithm offers a significant advancement in simulating and understanding CAN behavior.
  • This work paves the way for the rational design of sophisticated self-healing and stimuli-responsive materials.
  • Accurate simulation of bond dynamics is crucial for realizing the full potential of CANs.